Gaussian 09 GINC-KIMIK2030 CBGUSER 000272160 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,4,17,5,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s1;s3s6;s6;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s2s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5049.inp" -scrdir="/scratch/" chk=000272160.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 4 6 17 7 17 29 5 18 19 9 10 7 8 11 12 20 14 21 15 22 13 23 13 24 25 16 26 16 27 28 30 1.4571 1.3964 1.2159 1.4239 1.4046 1.0308 1.5044 1.1033 1.1077 1.4025 1.4024 1.4212 1.3941 1.4036 1.3988 1.0877 1.3976 1.0901 1.3976 1.0892 1.3977 1.0968 1.398 1.0882 1.0902 1.3987 1.0896 1.3986 1.089 1.0889 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 7 7 17 1 1 1 5 5 18 4 4 9 1 1 7 3 3 6 6 6 12 5 5 14 5 5 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 17 29 29 5 18 19 18 19 19 9 10 10 7 8 8 6 11 11 12 20 20 14 21 21 15 22 22 13 23 23 13 24 24 12 25 25 16 26 26 16 27 27 15 28 28 3 30 30 115.2312 126.1145 114.242 119.5948 109.8382 110.0628 100.8989 112.9085 113.1143 109.3634 120.1723 120.043 119.7768 117.3923 120.6977 121.7148 117.7249 123.9106 118.363 118.9141 119.9629 121.1149 120.006 120.0958 119.8951 120.0262 120.1045 119.8692 119.8157 119.8056 120.3785 120.1005 119.7778 120.1211 121.0906 119.1266 119.7827 120.1371 119.8491 120.0137 120.1183 119.9018 119.9796 119.935 120.0086 120.0564 123.3582 123.7697 112.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 6 4 4 17 17 29 29 7 7 29 29 1 1 18 18 19 19 4 4 10 10 4 4 9 9 1 1 8 8 1 1 7 7 3 3 6 6 6 6 20 20 5 5 21 21 5 5 22 22 7 7 23 23 8 8 24 24 9 9 26 26 10 10 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 6 6 7 7 7 7 17 17 17 17 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 5 18 19 7 8 6 11 6 11 2 30 2 30 9 10 9 10 9 10 14 21 14 21 15 22 15 22 3 11 3 11 12 20 12 20 13 23 13 23 13 24 13 24 16 26 16 26 16 27 16 27 12 25 12 25 11 25 11 25 15 28 15 28 14 28 14 28 80.7672 -44.1444 -159.5982 -108.7925 76.1975 177.4323 -3.0131 -0.0014 179.5532 1.0504 -179.2203 178.3592 -1.9115 -89.4469 89.53 33.8091 -147.214 158.6807 -22.3424 179.0934 -0.2742 0.1138 -179.2538 -179.2644 0.8864 -0.2834 179.8673 5.0282 -174.5518 179.984 0.4041 174.5458 -4.4301 -0.2453 -179.2213 -179.9408 0.2219 -0.3889 179.7738 0.072 -179.6443 179.0357 -0.6806 0.0922 -179.7957 179.461 -0.4269 0.2476 -179.5754 -179.9027 0.2742 0.2299 -179.9124 -179.9337 -0.0761 -0.0662 -179.9229 179.6491 -0.2076 -0.1289 179.7819 179.7588 -0.3304 -0.0413 -179.952 179.7816 -0.1292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 157 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7659 LenP2D= 25844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.43D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00064618 0.00000013 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.83567 2.68265 2.38608 2.67891 2.61736 1.94081 2.85948 2.08754 2.08242 2.68055 2.68164 2.69744 2.66060 2.67985 2.67270 2.06979 2.67006 2.07207 2.66841 2.07386 2.66872 2.06326 2.67121 2.06945 2.06954 2.67223 2.07019 2.67417 2.07044 2.07050 2.10591 2.05504 2.24389 1.97867 2.06061 1.94433 1.90817 1.79634 1.95104 1.95341 1.90405 2.10756 2.09777 2.07742 2.01319 2.16170 2.10599 2.02818 2.17025 2.08475 2.08781 2.09889 2.09617 2.10263 2.08883 2.09171 2.10507 2.08500 2.09311 2.08592 2.07492 2.12233 2.09326 2.08856 2.10128 2.10859 2.08087 2.09371 2.09610 2.09254 2.09455 2.09373 2.09499 2.09446 2.09140 2.09592 2.09586 2.20594 2.13813 1.93911 1.37528 -0.78983 -2.81195 -2.35814 0.85624 -3.14016 -0.00089 0.00816 -3.13576 0.01006 -3.13226 -3.13854 0.00234 -1.62328 1.48667 0.51740 -2.65584 2.65934 -0.51390 3.10203 -0.03226 -0.00828 3.14062 -3.10505 0.03966 0.00544 -3.13303 0.06860 -3.07079 3.13992 0.00054 3.07205 -0.04296 0.00693 -3.10807 3.13656 0.00039 -0.00743 3.13958 -0.00747 -3.13591 3.10758 -0.02087 0.00542 -3.13765 3.13970 -0.00337 0.00027 -3.13668 3.13873 0.00177 0.00695 -3.13930 -3.14022 -0.00329 0.00053 -3.13637 3.12888 -0.00802 0.00039 3.13878 -3.13972 -0.00134 -0.00322 3.14158 3.13373 -0.00466 0.00016 -0.00005 -0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00008 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00005 -0.00004 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00005 -0.00007 -0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00004 -0.00002 0.00002 0.00001 0.00007 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00011 0.00019 0.00014 0.00056 0.00041 -0.00026 -0.00022 -0.00011 -0.00008 0.00008 0.00008 -0.00007 -0.00007 0.00008 0.00005 0.00001 -0.00002 0.00005 0.00002 0.00000 0.00003 0.00003 0.00006 0.00001 -0.00001 -0.00002 -0.00004 -0.00012 -0.00015 0.00002 -0.00001 0.00015 0.00010 -0.00001 -0.00006 -0.00001 0.00000 0.00002 0.00004 0.00002 -0.00001 0.00006 0.00004 -0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00005 -0.00007 -0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00004 -0.00002 0.00002 0.00001 0.00007 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00011 0.00019 0.00014 0.00056 0.00041 -0.00026 -0.00022 -0.00011 -0.00008 0.00008 0.00008 -0.00007 -0.00007 0.00008 0.00005 0.00001 -0.00002 0.00005 0.00002 0.00000 0.00003 0.00003 0.00006 0.00001 -0.00001 -0.00002 -0.00004 -0.00012 -0.00015 0.00002 -0.00001 0.00015 0.00010 -0.00001 -0.00006 -0.00001 0.00000 0.00002 0.00004 0.00002 -0.00001 0.00006 0.00004 -0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00001 2.83574 2.68265 2.38610 2.67890 2.61737 1.94080 2.85948 2.08754 2.08241 2.68055 2.68163 2.69745 2.66060 2.67985 2.67269 2.06979 2.67005 2.07208 2.66841 2.07386 2.66873 2.06326 2.67120 2.06945 2.06954 2.67223 2.07018 2.67417 2.07044 2.07050 2.10591 2.05499 2.24391 1.97872 2.06053 1.94431 1.90815 1.79638 1.95101 1.95343 1.90409 2.10754 2.09779 2.07743 2.01325 2.16165 2.10597 2.02820 2.17024 2.08474 2.08783 2.09883 2.09622 2.10263 2.08880 2.09173 2.10506 2.08501 2.09311 2.08593 2.07493 2.12231 2.09325 2.08856 2.10129 2.10859 2.08086 2.09373 2.09609 2.09255 2.09455 2.09373 2.09499 2.09446 2.09140 2.09592 2.09586 2.20595 2.13812 1.93912 1.37539 -0.78965 -2.81182 -2.35757 0.85666 -3.14041 -0.00111 0.00805 -3.13583 0.01014 -3.13217 -3.13860 0.00227 -1.62320 1.48672 0.51740 -2.65587 2.65939 -0.51388 3.10204 -0.03223 -0.00825 3.14068 -3.10504 0.03966 0.00542 -3.13307 0.06848 -3.07094 3.13995 0.00053 3.07219 -0.04286 0.00692 -3.10813 3.13654 0.00039 -0.00741 3.13962 -0.00745 -3.13592 3.10764 -0.02083 0.00540 -3.13763 3.13965 -0.00337 0.00027 -3.13668 3.13874 0.00179 0.00693 -3.13930 -3.14025 -0.00330 0.00053 -3.13639 3.12891 -0.00801 0.00039 3.13880 -3.13977 -0.00136 -0.00321 3.14157 3.13374 -0.00466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000022 0.002292 0.000646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.446548e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 4 6 17 7 17 29 5 18 19 9 10 7 8 11 12 20 14 21 15 22 13 23 13 24 25 16 26 16 27 28 30 1.5006 1.4196 1.2627 1.4176 1.385 1.027 1.5132 1.1047 1.102 1.4185 1.4191 1.4274 1.4079 1.4181 1.4143 1.0953 1.4129 1.0965 1.4121 1.0974 1.4122 1.0918 1.4135 1.0951 1.0952 1.4141 1.0955 1.4151 1.0956 1.0957 1.1144 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 7 7 17 1 1 1 5 5 18 4 4 9 1 1 7 3 3 6 6 6 12 5 5 14 5 5 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 17 29 29 5 18 19 18 19 19 9 10 10 7 8 8 6 11 11 12 20 20 14 21 21 15 22 22 13 23 23 13 24 24 12 25 25 16 26 26 16 27 27 15 28 28 3 30 30 117.7453 128.5653 113.3696 118.0641 111.4019 109.3303 102.9228 111.7865 111.9224 109.094 120.7545 120.1935 119.0276 115.3471 123.8563 120.6641 116.2062 124.3462 119.4474 119.6228 120.2577 120.1019 120.4718 119.6809 119.846 120.6116 119.462 119.9262 119.5146 118.8843 121.6003 119.9351 119.6659 120.3946 120.8134 119.2251 119.961 120.0976 119.8935 120.0088 119.9616 120.0341 120.0038 119.8281 120.0874 120.0842 126.3912 122.5057 111.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 4 4 17 17 29 29 7 7 29 29 1 1 18 18 19 19 4 4 10 10 4 4 9 9 1 1 8 8 1 1 7 7 3 3 6 6 6 6 20 20 5 5 21 21 5 5 22 22 7 7 23 23 8 8 24 24 9 9 26 26 10 10 27 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 6 6 7 7 7 7 17 17 17 17 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 5 18 19 7 8 6 11 6 11 2 30 2 30 9 10 9 10 9 10 14 21 14 21 15 22 15 22 3 11 3 11 12 20 12 20 13 23 13 23 13 24 13 24 16 26 16 26 16 27 16 27 12 25 12 25 11 25 11 25 15 28 15 28 14 28 14 78.7975 -45.254 -161.113 -135.1112 49.0592 -179.9178 -0.0511 0.4677 -179.6657 0.5762 -179.465 -179.8248 0.134 -93.0072 85.1796 29.6446 -152.1686 152.369 -29.4442 177.7335 -1.8483 -0.4742 179.944 -177.9065 2.2726 0.3115 -179.5094 3.9303 -175.9433 179.9043 0.0307 176.0152 -2.4615 0.3972 -178.0795 179.7114 0.0223 -0.426 179.8849 -0.4278 -179.6746 178.0513 -1.1955 0.3104 -179.774 179.8914 -0.193 0.0157 -179.7185 179.8358 0.1016 0.3982 -179.8688 -179.9214 -0.1884 0.0306 -179.7005 179.2719 -0.4592 0.0226 179.8389 -179.8929 -0.0766 -0.1847 179.9991 179.5495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,4,17,5,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s1;s3s6;s6;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s2s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.973916 0.000000 2.728406 2.308601 0.000000 1.457127 5.792453 3.590840 0.000000 2.423667 5.277559 3.303420 1.504368 0.000000 1.396378 4.318728 2.435239 2.409931 3.097239 0.000000 2.407472 2.915656 1.423907 3.396726 3.529287 1.421236 0.000000 2.425060 5.310036 3.730609 3.141495 4.074801 1.394081 2.458963 0.000000 3.259936 4.957495 3.442235 2.520135 1.402522 3.365096 3.504723 4.175979 0.000000 3.258918 5.624781 3.746066 2.518415 1.402422 4.167713 4.405799 5.296442 2.426417 0.000000 3.683296 2.835328 2.495500 4.621768 4.741567 2.425947 1.403573 2.821310 4.413309 5.694974 0.000000 3.689751 5.246705 4.239515 4.433593 5.150740 2.405331 2.817558 1.398759 4.952341 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13228 0.85944 0.93774 0.90833 0.98917 1.32344 1.13900 0.18106 0.45575 0.36528 1.13244 0.85928 0.97151 0.84116 1.07550 1.25229 1.08333 0.28557 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0.75609 0.51109 0.83836 0.87821 0.90509 0.20168 0.07078 0.08091 1.17440 0.81414 0.75669 0.52721 0.83317 0.89394 0.89119 0.16091 0.16865 0.01950 1.17451 0.81424 0.79839 0.36855 0.85433 0.84889 0.82699 0.12341 0.12419 0.14652 0.51582 0.26660 0.51387 0.26059 0.51616 0.23520 0.51727 0.22802 0.51876 0.23229 0.50302 0.18705 0.51906 0.25042 0.51802 0.25073 0.51809 0.24478 0.51881 0.24631 0.51837 0.24350 0.48301 0.18384 0.51527 0.30636 -3.4562 2.0548 -0.3552 4.0365 -97.3961 -100.0193 -93.5070 9.3769 -8.3245 -2.9626 -0.4219 -3.0451 3.4671 9.3769 -8.3245 -2.9626 17.1370 34.5895 4.4913 -29.4265 -7.8228 -4.7345 -1.4810 -14.8676 -9.9048 -7.7717 -3019.9690 -1555.6602 -626.6134 -87.2496 1.4729 -67.3551 80.2529 130.4521 88.9220 -745.7769 -561.7691 -337.3702 34.3768 17.7120 -49.2936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,4,17,5,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s1;s3s6;s6;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s2s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993706 0.000000 2.662643 2.363861 0.000000 1.500574 6.227331 3.911748 0.000000 2.489690 6.174024 4.055982 1.513174 0.000000 1.419598 4.417441 2.415446 2.500077 3.199892 0.000000 2.405778 3.019353 1.417618 3.647491 3.990121 1.427422 0.000000 2.494896 5.434481 3.721059 3.085542 3.876831 1.407927 2.463678 0.000000 3.373262 6.396112 4.563546 2.548917 1.418484 3.539684 4.228650 3.879822 0.000000 3.296317 6.358001 4.366563 2.542294 1.419060 4.218257 4.732216 5.133257 2.445258 0.000000 3.714464 2.976893 2.507817 4.862416 5.141805 2.457425 1.418118 2.842753 5.075265 5.972322 0.000000 3.767088 5.404057 4.249816 4.450223 5.045609 2.439490 2.835017 1.414330 4.778609 6.285714 2.457155 0.000000 4.230817 4.344522 3.774455 5.173705 5.573862 2.815651 2.445135 2.448209 5.301769 6.638074 1.412227 1.413543 0.000000 4.592674 6.772503 5.261799 3.847027 2.457892 4.714223 5.115090 5.121274 1.412936 2.823690 5.842767 5.837375 6.160825 0.000000 4.537726 6.740016 5.094734 3.843052 2.459344 5.245162 5.541596 6.127901 2.826514 1.412059 6.640271 7.126616 7.345667 2.448027 0.000000 5.071788 6.938203 5.501798 4.354069 2.841405 5.453221 5.709418 6.123775 2.449472 2.447928 6.582039 6.933557 7.134437 1.414081 1.415110 0.000000 4.025405 1.262662 1.385049 5.230265 5.196820 3.750104 2.525091 4.973549 5.627523 5.273543 3.082411 5.270896 4.488463 6.083440 5.760665 6.146665 0.000000 2.137627 6.858560 4.614465 1.104680 2.179638 2.684684 4.029848 2.720081 2.716504 3.425615 5.041837 4.067034 5.045109 4.111008 4.610842 4.885116 5.977658 0.000000 2.050772 6.828556 4.469552 1.101968 2.179249 3.329205 4.420835 3.965007 3.429482 2.706677 5.717057 5.367378 6.096961 4.610839 4.101064 4.879994 5.731831 1.797518 0.000000 2.760913 6.466263 4.590972 2.907902 3.885959 2.176231 3.456720 1.095284 3.931267 5.220239 3.937699 2.180330 3.441271 5.271515 6.293183 6.315866 5.909718 2.197742 3.678883 0.000000 3.481234 6.591518 4.810130 2.757461 2.180531 3.320409 4.148104 3.260931 1.096490 3.440011 4.789724 4.036537 4.730439 2.177322 3.923001 3.441696 5.947869 2.512265 3.757808 3.224897 0.000000 3.347064 6.531670 4.477821 2.742927 2.179458 4.515493 5.025767 5.541732 3.439305 1.097439 6.371824 6.778064 7.125266 3.921123 2.178182 3.442223 5.346085 3.744650 2.491411 5.598695 4.346344 0.000000 4.571786 2.267141 2.753690 5.766629 5.915881 3.441471 2.167715 3.934453 5.838753 6.585858 1.091831 3.454275 2.191433 6.433418 7.122030 7.051276 2.798983 6.046709 6.584154 5.029355 5.650654 6.963521 0.000000 4.662643 6.423822 5.344615 5.160936 5.786717 3.430330 3.930098 2.175491 5.395326 7.104328 3.449070 1.095106 2.182606 6.443126 7.932004 7.644681 6.352501 4.580078 6.058002 2.505754 4.505296 7.633378 4.362176 0.000000 5.325487 4.786297 4.669154 6.247613 6.592306 3.910805 3.434291 3.440509 6.201650 7.653228 2.168866 2.178002 1.095154 6.954877 8.278828 7.964153 5.176358 6.069212 7.183624 4.346209 5.575296 8.177620 2.519171 2.514562 0.000000 5.416828 7.229697 5.942878 4.724030 3.448469 5.312459 5.648828 5.518564 2.177012 3.919185 6.150154 6.019886 6.313598 1.095497 3.441360 2.179282 6.698312 4.814907 5.563129 5.680680 2.504613 5.016616 6.700851 6.504434 6.977566 0.000000 5.335919 7.180638 5.682687 4.718742 3.450623 6.135349 6.326548 7.112617 3.922124 2.177842 7.453730 8.121315 8.266239 3.441276 1.095628 2.180263 6.175691 5.560978 4.802192 7.298410 5.018612 2.507935 7.844981 8.963715 9.195706 4.347346 0.000000 6.129104 7.504508 6.317700 5.449677 3.937066 6.447427 6.583424 7.104725 3.442387 3.441151 7.358447 7.817016 7.928350 2.180263 2.181155 1.095661 6.800875 5.962155 5.956556 7.332150 4.346355 4.347673 7.727263 8.507263 8.685525 2.511253 2.512215 0.000000 2.142173 3.247661 1.027030 3.286194 3.469102 2.478516 2.054132 3.884880 4.256900 3.615381 3.370242 4.707573 4.498677 5.012698 4.482925 5.112179 2.076438 4.148825 3.672160 4.566571 4.654151 3.565554 3.753606 5.778931 5.477502 5.838881 5.019766 5.990559 0.000000 4.409440 2.085312 2.066813 5.506539 5.388147 4.462536 3.426853 5.787764 5.987562 5.174112 4.165638 6.246001 5.559644 6.348315 5.590316 6.165728 1.114401 6.389716 5.840220 6.636400 6.475574 5.085159 3.910501 7.338224 6.282408 7.060042 5.816658 6.767372 2.273379 0.000000 0.6396003 0.3268164 0.2718587 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7580 LenP2D= 25202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.99D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.230276387458 -745.186987799403 0.043288588055 -745.402706772821 -0.215718973418 -745.453479341431 -0.050772568610 -745.504789071544 -0.051309730113 -745.506861870598 -0.002072799054 -745.507042361467 -0.000180490869 -745.507119186032 -0.000076824565 -745.507122787635 -0.000003601602 -745.507121155769 0.000001631866 -745.507121408156 -0.000000252388 -745.507121503039 -0.000000094882 -745.507121643529 -0.000000140490 -745.507121654675 -0.000000011147 -745.507121655708 -0.000000001033 -745.507121655794 -0.000000000086 -745.507121655815 -0.000000000022 -745.507121655818 -0.000000000003 -745.507121656 18 7.425547408767e+02 -4.040891049143e+03 1.401129396970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35975580e+00 8.08417181e-01 -1.39758621e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008924876 -0.000418800 0.015306374 0.045130892 -0.042145371 -0.027923406 -0.001857704 -0.000897408 0.003052296 -0.013710297 0.011088988 0.007566971 -0.000193077 0.014348104 -0.001570216 0.004953624 -0.007245918 0.003372217 -0.007862238 -0.003982934 0.007639297 -0.000829935 0.002452205 -0.000978499 0.003319649 0.001934435 -0.006650897 -0.001780536 0.001989815 0.006009201 0.008642464 -0.016783179 -0.002644561 0.005292380 0.008623366 -0.008179068 0.007172893 -0.002280971 -0.005041995 0.002876782 -0.005078070 -0.009688152 -0.006414426 -0.004545402 0.008630447 -0.005132554 -0.009258550 -0.002360064 -0.037394938 0.046587390 0.021186767 -0.000331020 0.000302826 -0.002639338 -0.005936421 -0.001437070 -0.006134332 -0.001552088 0.004804399 0.001322084 0.002058858 0.002416896 -0.002826168 -0.000713309 0.003384026 0.004008483 -0.002196950 0.004478938 0.000477452 0.002537703 0.003341723 -0.002687441 0.002825257 -0.001105445 -0.001689699 0.000527414 -0.002024672 -0.003420137 -0.003094523 -0.001797178 0.003041220 -0.002396703 -0.003807891 -0.000889088 0.003249293 -0.003114267 -0.000762481 -0.006115365 0.000170014 0.004472732 0.046587390 0.011155677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.518140047015 -745.518140552959 -0.000000505943 -745.518042144188 0.000098408771 -745.518042400766 -0.000000256578 -745.518042462156 -0.000000061389 -745.518042645878 -0.000000183722 -745.518042696533 -0.000000050655 -745.518042696781 -0.000000000248 -745.518042696911 -0.000000000131 -745.518042696900 0.000000000012 -745.518042697 10 7.417933645049e+02 -3.962950938928e+03 1.362592427068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798116 -18.740201 -14.041047 -9.998115 -9.969234 -9.967766 -9.955281 -9.928588 -9.921026 -9.920068 -9.919768 -9.919486 -9.918765 -9.913673 -9.909460 -9.905383 -9.903182 -0.968421 -0.947383 -0.862444 -0.791530 -0.773556 -0.717096 -0.687940 -0.684783 -0.676963 -0.631387 -0.595618 -0.561706 -0.559249 -0.535920 -0.524203 -0.499620 -0.479367 -0.465747 -0.444162 -0.435437 -0.427558 -0.411855 -0.407650 -0.397311 -0.389234 -0.385762 -0.381281 -0.373001 -0.351771 -0.342248 -0.335351 -0.334684 -0.323053 -0.317713 -0.312418 -0.297866 -0.270660 -0.264909 -0.240209 -0.239061 -0.215512 -0.204417 -0.191005 -0.062184 -0.055020 -0.051014 -0.035330 -0.002414 0.039934 0.068607 0.076523 0.083246 0.096256 0.103075 0.111501 0.120393 0.125164 0.126192 0.133357 0.134373 0.143347 0.147699 0.152891 0.165192 0.172106 0.182366 0.195191 0.204350 0.210917 0.218711 0.233365 0.246447 0.251756 0.256850 0.265036 0.269338 0.275497 0.282396 0.286596 0.287993 0.292198 0.305019 0.319666 0.325708 0.330761 0.337364 0.344404 0.352797 0.354547 0.357075 0.364206 0.367842 0.374171 0.378820 0.382671 0.385211 0.390631 0.402187 0.405270 0.411935 0.424482 0.428031 0.433684 0.449245 0.452189 0.467169 0.476056 0.496589 0.498632 0.512563 0.518592 0.540156 0.557171 0.582197 0.598057 0.602304 0.604406 0.616145 0.626581 0.644940 0.656571 0.663096 0.666379 0.686351 0.708830 0.725036 0.731330 0.756314 0.778036 0.817342 0.846924 0.869657 0.884337 0.900844 0.907960 0.912044 0.942196 0.952937 0.958736 0.987608 1.000075 1.018176 1.035893 1.046092 1.074577 1.087048 1.104750 1.108723 1.134083 1.158438 1.170661 1.205360 1.221639 1.274547 1.306333 1.311185 1.339928 1.422980 1.469472 1.491617 1.638882 1.765868 22.264285 22.301116 22.415268 22.514830 22.536197 22.547928 22.584001 22.592956 22.643806 22.654282 22.663132 22.673771 22.762446 22.771044 31.488563 41.513808 41.552213 29.117036 29.118164 22.044298 15.958095 15.957991 15.955696 15.955574 15.955159 15.955064 15.956028 15.956098 15.954999 15.955940 15.954701 15.956147 15.955834 15.954579 2.470607 2.517766 2.150441 1.505477 1.582031 1.603099 1.605917 1.693838 1.723320 1.669424 1.654681 1.497566 1.483538 1.460807 1.582079 1.466202 1.210597 1.247441 1.537661 1.273960 1.355694 1.415026 1.445148 1.365560 1.259359 1.221736 1.318986 1.402439 2.181813 1.432790 1.055376 1.504493 1.348991 1.419613 1.383818 1.774331 1.593247 1.925179 1.161411 1.187632 1.493924 2.314174 1.738087 1.536220 1.683091 1.430155 1.545442 1.897724 2.019892 1.453364 1.309348 1.219140 1.577087 1.646464 1.639265 1.149127 1.431972 1.239505 1.555153 1.183861 1.327840 1.314777 1.363466 1.736317 1.393006 1.665310 1.581252 0.997781 1.055358 1.230328 1.294935 1.300193 1.189610 1.555382 1.341195 1.209639 1.850997 1.504661 1.397068 2.138564 1.689864 1.444588 1.541803 1.531192 1.751017 1.609697 1.796694 1.485984 1.729591 1.684965 1.654961 1.549289 1.808422 1.774683 1.736743 1.665028 1.935875 1.620724 2.047597 1.734841 1.989672 2.022675 2.303478 2.139328 1.903292 2.007381 1.976949 1.984860 1.898257 1.903044 2.972909 2.041327 2.199911 2.020554 2.236083 2.711228 1.976524 3.200682 2.582421 2.046251 1.883276 1.888627 2.600983 2.233527 3.001925 2.755117 2.647801 2.699202 2.472383 2.423821 2.750125 2.860330 2.850459 2.925236 2.948938 2.948374 2.930948 2.799908 2.943686 2.982813 2.895343 2.937135 2.931364 2.900203 2.863348 2.738870 2.731539 2.807043 2.881157 2.652768 2.592721 2.966419 2.671259 2.739726 2.738534 2.747772 2.819086 3.439473 3.233285 3.017534 4.845475 5.411038 57.410117 57.407780 57.395450 57.409271 57.406747 57.406453 57.405680 57.400453 57.387689 57.394594 57.394763 57.399484 57.381529 57.381735 80.073164 105.849587 105.840642 7.417933645049D+02 PT4373.500S 2018-03-14T23:38:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.291475 -0.227983 -0.408063 -0.512542 0.479808 0.220784 0.275151 -0.357361 -0.372390 -0.422513 -0.329090 -0.225696 -0.240958 -0.225954 -0.230725 -0.239791 -0.080002 0.217579 0.225541 0.248641 0.254712 0.248947 0.309931 0.230520 0.231254 0.237132 0.234883 0.238135 0.333155 0.178368 0.00000 -9.96777 -9.95528 -9.92859 -9.92103 -9.92007 -9.91977 -9.91949 -9.91876 -9.91367 -9.90946 -9.90538 -9.90318 -0.96842 -0.94738 -0.86244 -0.79153 -0.77356 -0.71710 -0.68794 -0.68478 -0.67696 -0.63139 -0.59562 -0.56171 -0.55925 -0.53592 -0.52420 -0.49962 -0.47937 -0.46575 -0.44416 -0.43544 -0.42756 -0.41185 -0.40765 -0.39731 -0.38923 -0.38576 -0.38128 -0.37300 -0.35177 -0.34225 -0.33535 -0.33468 -0.32305 -0.31771 -0.31242 -0.29787 -0.27066 -0.26491 -0.24021 -0.23906 -0.21551 -0.20442 -0.19101 -0.06218 -0.05502 -0.05101 -0.03533 -0.00241 0.03993 0.06861 0.07652 0.08325 0.09626 0.10308 0.11150 0.12039 0.12516 0.12619 0.13336 0.13437 0.14335 0.14770 0.15289 0.16519 0.17211 0.18237 0.19519 0.20435 0.21092 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13234 0.85939 0.93930 0.92074 0.99273 1.29515 1.13455 0.22472 0.45662 0.36952 1.13254 0.85921 0.97477 0.86337 1.03691 1.17732 1.15708 0.29034 0.37911 0.38881 1.15915 0.83111 0.82807 0.72496 1.06156 1.01617 1.04556 0.29949 0.14442 0.27894 1.17442 0.81404 0.74171 0.71735 0.73912 0.89595 0.95330 0.08002 0.12823 0.24352 1.17439 0.81401 0.75800 0.36584 0.83295 0.84534 0.91115 0.05598 -0.00349 -0.22598 1.17439 0.81395 0.76733 0.32327 0.80102 0.91061 0.83410 0.06844 -0.01919 0.08152 1.17435 0.81402 0.76228 0.34626 0.89467 0.85967 0.83179 0.02241 -0.02320 0.03850 1.17433 0.81414 0.74849 0.52237 0.86788 0.89973 0.86627 0.14961 0.16185 0.12391 1.17441 0.81403 0.75481 0.55557 0.83240 0.85718 0.91582 0.19707 0.16679 0.09501 1.17441 0.81406 0.75373 0.55223 0.82747 0.85089 0.92820 0.15117 0.13405 0.20690 1.17436 0.81406 0.75296 0.54904 0.84495 0.93118 0.84494 0.15310 0.16363 0.10094 1.17440 0.81417 0.75320 0.53094 0.84758 0.89536 0.86408 0.09554 0.08938 0.17727 1.17440 0.81414 0.75302 0.54174 0.86650 0.88161 0.86025 0.18160 0.01189 0.14616 1.17442 0.81415 0.75705 0.52000 0.82085 0.84656 0.93556 0.11507 0.09159 0.14529 1.17442 0.81416 0.75618 0.52158 0.83381 0.85268 0.91702 0.18980 0.13477 0.02933 1.17443 0.81417 0.75730 0.53441 0.82944 0.86039 0.90833 0.17397 0.17898 -0.00091 1.17454 0.81430 0.79511 0.37265 0.82895 0.82125 0.85873 0.12424 0.13426 0.15492 0.51567 0.27673 0.51459 0.25388 0.51465 0.25499 0.51498 0.24606 0.51555 0.24921 0.50550 0.18853 0.51565 0.25706 0.51529 0.25597 0.51535 0.25336 0.51564 0.25401 0.51534 0.25129 0.48335 0.17808 0.51192 0.32046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.325060 -0.259441 -0.389406 -0.487664 0.471793 0.244546 0.279250 -0.328583 -0.363097 -0.393106 -0.329160 -0.241907 -0.231315 -0.220533 -0.223747 -0.230496 -0.078942 0.207596 0.231531 0.230354 0.238955 0.235238 0.305964 0.227286 0.228745 0.231286 0.230350 0.233363 0.338571 0.167626 0.00000 -1.69100974e+00 1.11248440e+00 -2.88689158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2981 2.8277 -0.7338 5.1969 -102.7750 -102.6648 -89.7826 11.7777 -9.2167 -0.8157 -4.3676 -4.2573 8.6249 11.7777 -9.2167 -0.8157 -18.7821 43.0784 -2.1909 -43.8252 -1.6455 -25.5531 -9.0574 -6.7474 -20.7083 0.9523 -3609.6546 -1364.9300 -901.3249 180.6021 -200.1703 118.1134 206.4630 -62.1489 155.0097 -876.3767 -700.9981 -361.1456 121.7303 -81.3006 36.2062 0 -745.5180427 7.028E-9 3.93E-5 -3.2471678,-3.1652161,6.4123839,8.7564019,-6.8524049,-0.6064648 C01 [X(C14H13N1O2)] -1.6910097 1.1124844 -0.2886892 @ 0.000111937 -0.000128376 -0.000017729 -0.000031810 0.000019640 0.000021492 0.000028965 0.000076694 -0.000020615 -0.000160879 0.000118040 -0.000056586 0.000006507 -0.000010052 0.000003202 -0.000044867 0.000127855 0.000057958 0.000065568 -0.000060205 -0.000008355 0.000021321 -0.000020341 -0.000039638 -0.000044484 -0.000019630 -0.000011766 -0.000005851 -0.000000736 0.000015452 -0.000056903 -0.000002741 0.000050607 0.000029377 -0.000054635 0.000003068 -0.000001941 0.000033521 -0.000027738 0.000000705 0.000020465 -0.000013445 0.000014172 0.000018720 0.000007713 0.000010517 0.000012751 0.000006425 0.000005315 -0.000048784 0.000014979 0.000012422 -0.000026902 -0.000024796 0.000015761 0.000013807 -0.000006973 -0.000015984 -0.000018218 0.000005414 0.000030813 0.000004873 0.000004151 0.000005836 -0.000001005 -0.000015319 0.000005116 -0.000003929 -0.000008360 -0.000007699 -0.000009658 -0.000003858 -0.000003698 -0.000019183 0.000004142 0.000000648 -0.000009561 0.000016747 -0.000001064 0.000008425 0.000006834 -0.000002143 0.000002491 0.000012603 0.000009394 -0.000030544 0.000023702 0.000002950 0.000007215 0.000000688 214.1552999999999 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,4,17,5,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s1;s3s6;s6;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s2s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000272160 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,4,17,5,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s1;s3s6;s6;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s2s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6020.inp" -scrdir="/scratch/" chk=000272160-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000070 0.101893 0.031555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.423470e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.0471063404 196 460 196 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,4,17,5,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s1;s3s6;s6;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s2s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993706 0.000000 2.662643 2.363861 0.000000 1.500574 6.227331 3.911748 0.000000 2.489691 6.174024 4.055982 1.513175 0.000000 1.419598 4.417441 2.415446 2.500078 3.199893 0.000000 2.405778 3.019352 1.417618 3.647491 3.990121 1.427422 0.000000 2.494897 5.434481 3.721059 3.085542 3.876832 1.407927 2.463678 0.000000 3.373263 6.396112 4.563546 2.548917 1.418485 3.539684 4.228650 3.879822 0.000000 3.296316 6.358000 4.366563 2.542294 1.419059 4.218257 4.732216 5.133257 2.445258 0.000000 3.714464 2.976893 2.507817 4.862416 5.141805 2.457425 1.418118 2.842753 5.075265 5.972321 0.000000 3.767088 5.404056 4.249816 4.450223 5.045610 2.439489 2.835017 1.414329 4.778609 6.285713 2.457155 0.000000 4.230817 4.344521 3.774454 5.173704 5.573862 2.815650 2.445135 2.448209 5.301769 6.638073 1.412226 1.413543 0.000000 4.592674 6.772503 5.261799 3.847027 2.457892 4.714223 5.115090 5.121275 1.412936 2.823689 5.842767 5.837375 6.160825 0.000000 4.537726 6.740015 5.094734 3.843052 2.459343 5.245163 5.541596 6.127902 2.826514 1.412059 6.640271 7.126616 7.345667 2.448027 0.000000 5.071788 6.938203 5.501799 4.354069 2.841404 5.453221 5.709418 6.123775 2.449473 2.447927 6.582039 6.933557 7.134437 1.414082 1.415110 0.000000 4.025405 1.262662 1.385049 5.230265 5.196820 3.750105 2.525091 4.973549 5.627523 5.273543 3.082411 5.270896 4.488463 6.083440 5.760664 6.146665 0.000000 2.137627 6.858559 4.614465 1.104680 2.179638 2.684684 4.029847 2.720081 2.716504 3.425614 5.041837 4.067034 5.045108 4.111008 4.610842 4.885116 5.977658 0.000000 2.050772 6.828556 4.469553 1.101968 2.179250 3.329206 4.420835 3.965007 3.429483 2.706677 5.717057 5.367378 6.096961 4.610840 4.101064 4.879994 5.731831 1.797518 0.000000 2.760913 6.466263 4.590972 2.907902 3.885959 2.176231 3.456720 1.095284 3.931267 5.220238 3.937699 2.180330 3.441271 5.271515 6.293183 6.315866 5.909719 2.197741 3.678883 0.000000 3.481234 6.591518 4.810130 2.757461 2.180531 3.320409 4.148104 3.260932 1.096489 3.440010 4.789724 4.036537 4.730439 2.177321 3.923000 3.441696 5.947869 2.512265 3.757809 3.224897 0.000000 3.347064 6.531669 4.477821 2.742927 2.179459 4.515494 5.025767 5.541733 3.439306 1.097440 6.371824 6.778064 7.125266 3.921123 2.178182 3.442223 5.346085 3.744651 2.491411 5.598694 4.346344 0.000000 4.571786 2.267141 2.753690 5.766629 5.915881 3.441471 2.167715 3.934453 5.838753 6.585857 1.091832 3.454274 2.191432 6.433418 7.122030 7.051276 2.798984 6.046708 6.584155 5.029356 5.650654 6.963521 0.000000 4.662643 6.423823 5.344615 5.160936 5.786718 3.430329 3.930099 2.175490 5.395326 7.104327 3.449071 1.095107 2.182607 6.443126 7.932004 7.644682 6.352502 4.580078 6.058003 2.505755 4.505296 7.633378 4.362176 0.000000 5.325487 4.786297 4.669154 6.247613 6.592307 3.910804 3.434291 3.440509 6.201650 7.653228 2.168867 2.178002 1.095154 6.954877 8.278828 7.964154 5.176358 6.069211 7.183624 4.346210 5.575296 8.177621 2.519171 2.514562 0.000000 5.416828 7.229697 5.942878 4.724030 3.448469 5.312459 5.648828 5.518564 2.177012 3.919184 6.150154 6.019886 6.313598 1.095496 3.441360 2.179282 6.698312 4.814906 5.563129 5.680680 2.504612 5.016617 6.700851 6.504434 6.977566 0.000000 5.335920 7.180638 5.682687 4.718743 3.450622 6.135349 6.326548 7.112618 3.922125 2.177843 7.453730 8.121315 8.266238 3.441276 1.095628 2.180263 6.175691 5.560978 4.802193 7.298410 5.018612 2.507935 7.844981 8.963715 9.195706 4.347345 0.000000 6.129103 7.504507 6.317700 5.449676 3.937065 6.447427 6.583424 7.104724 3.442386 3.441151 7.358446 7.817015 7.928349 2.180262 2.181155 1.095661 6.800874 5.962154 5.956555 7.332149 4.346354 4.347673 7.727262 8.507262 8.685525 2.511252 2.512215 0.000000 2.142173 3.247661 1.027030 3.286194 3.469102 2.478517 2.054132 3.884881 4.256900 3.615381 3.370243 4.707573 4.498677 5.012699 4.482925 5.112179 2.076437 4.148825 3.672161 4.566572 4.654151 3.565553 3.753607 5.778932 5.477503 5.838881 5.019766 5.990558 0.000000 4.409440 2.085311 2.066813 5.506539 5.388147 4.462536 3.426853 5.787764 5.987562 5.174112 4.165638 6.246001 5.559644 6.348315 5.590316 6.165728 1.114401 6.389715 5.840220 6.636400 6.475574 5.085159 3.910501 7.338224 6.282408 7.060042 5.816658 6.767371 2.273378 0.000000 C14H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,14,15,13,12,9,10,11,8,4,17,5,7,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s1;s3s6;s6;s5;s5;s7;s8;s11s12;s9;s10;s14s15;s2s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6396003 0.3268164 0.2718587 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7580 LenP2D= 25202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.99D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.247701042842 -745.143509813771 0.104191229071 -745.414247705401 -0.270737891630 -745.474670324161 -0.060422618760 -745.514634067366 -0.039963743204 -745.517538706294 -0.002904638929 -745.517885142971 -0.000346436676 -745.517956866023 -0.000071723052 -745.517961606992 -0.000004740969 -745.517988356654 -0.000026749663 -745.517988356121 0.000000000534 -745.517988638668 -0.000000282547 -745.517988742221 -0.000000103553 -745.517988787467 -0.000000045246 -745.517988789692 -0.000000002225 -745.517988789753 -0.000000000061 -745.517988789799 -0.000000000046 -745.517988790 17 7.417936999423e+02 -3.962951395771e+03 1.362592600699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201987. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 4.19D+02 1.33D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 8.17D+01 1.96D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 5.35D-01 7.68D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 2.79D-04 1.92D-03. 69 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 4.38D-08 2.10D-05. 10 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 4.25D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.33D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.310 -19.169 180.660 18.410 -7.501 135.565 269.759 -36.198 369.918 58.865 -14.850 286.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1904.100S 2018-03-14T23:46:09.000+01:00 -18.79808 -18.74021 -14.04104 -9.99812 -9.96923 -9.96775 -9.95528 -9.92858 -9.92103 -9.92007 -9.91977 -9.91949 -9.91877 -9.91366 -9.90945 -9.90538 -9.90318 -0.96841 -0.94739 -0.86245 -0.79154 -0.77354 -0.71710 -0.68794 -0.68478 -0.67696 -0.63138 -0.59562 -0.56170 -0.55925 -0.53592 -0.52420 -0.49962 -0.47937 -0.46574 -0.44416 -0.43543 -0.42756 -0.41185 -0.40765 -0.39731 -0.38923 -0.38576 -0.38128 -0.37300 -0.35177 -0.34224 -0.33536 -0.33468 -0.32305 -0.31771 -0.31242 -0.29786 -0.27066 -0.26489 -0.24021 -0.23906 -0.21551 -0.20442 -0.19100 -0.06218 -0.05502 -0.05101 -0.03532 -0.00242 0.03995 0.06861 0.07654 0.08325 0.09627 0.10308 0.11150 0.12040 0.12517 0.12620 0.13336 0.13437 0.14335 0.14770 0.15289 0.16521 0.17211 0.18237 0.19519 0.20433 0.21093 0.21872 0.23338 0.24644 0.25176 0.25685 0.26503 0.26933 0.27552 0.28242 0.28663 0.28800 0.29218 0.30503 0.31968 0.32574 0.33076 0.33737 0.34447 0.35279 0.35456 0.35707 0.36419 0.36788 0.37418 0.37883 0.38268 0.38524 0.39065 0.40217 0.40528 0.41198 0.42447 0.42802 0.43370 0.44927 0.45221 0.46718 0.47606 0.49659 0.49862 0.51261 0.51863 0.54015 0.55719 0.58222 0.59810 0.60229 0.60441 0.61614 0.62660 0.64497 0.65655 0.66305 0.66640 0.68636 0.70883 0.72505 0.73133 0.75631 0.77800 0.81735 0.84697 0.86967 0.88433 0.90085 0.90796 0.91205 0.94221 0.95293 0.95872 0.98761 1.00008 1.01820 1.03589 1.04610 1.07457 1.08704 1.10474 1.10872 1.13408 1.15843 1.17068 1.20535 1.22163 1.27453 1.30633 1.31121 1.33994 1.42298 1.46947 1.49163 1.63886 1.76589 22.26429 22.30112 22.41525 22.51483 22.53619 22.54793 22.58401 22.59296 22.64381 22.65428 22.66314 22.67378 22.76244 22.77105 31.48857 41.51380 41.55224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.325184 -0.259405 -0.389369 -0.487823 0.471977 0.244710 0.278943 -0.328401 -0.363171 -0.393145 -0.328932 -0.241957 -0.231299 -0.220547 -0.223814 -0.230445 -0.078983 0.207604 0.231519 0.230336 0.238974 0.235216 0.305922 0.227304 0.228742 0.231283 0.230401 0.233345 0.338585 0.167611 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.325184 -0.259405 -0.050784 -0.048700 0.471977 0.244710 0.278943 -0.098065 -0.124197 -0.157929 -0.023010 -0.014653 -0.002556 0.010736 0.006587 0.002900 0.088628 0.00000 -1.73274040e+00 -1.00641369e+00 -4.05623030e-01 1.63310361e+02 -1.91688899e+01 1.80660395e+02 1.84101228e+01 -7.50147465e+00 1.35565198e+02 -10.0171 -6.7438 -0.0004 0.0004 0.0006 3.4764 7.9655 17.4574 35.8099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5172 17.2301 35.7527 82.6893 108.1985 133.0378 171.2477 189.3693 232.0480 267.0489 328.1157 352.4360 375.5181 401.9215 441.8327 460.6910 485.0185 504.7488 554.0050 567.4323 592.2562 617.3192 700.9931 703.9781 732.7320 752.6914 758.6997 762.4000 787.8756 812.2587 838.9199 853.7975 862.4823 905.2058 931.4251 941.4307 951.1299 969.6452 978.2010 988.6401 990.2198 999.9397 1026.5845 1035.3687 1079.4942 1092.4078 1122.7956 1169.2290 1170.9889 1175.1711 1189.7024 1218.7453 1227.4493 1242.7399 1298.4108 1328.6584 1344.2979 1369.2121 1385.5197 1391.4730 1437.2796 1441.6907 1461.3641 1474.1679 1484.8062 1511.6545 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